11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine

C15H14N2O3 — CID 11011050

IUPAC11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine
SMILESCN1Cc2ccccc2Oc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C15H14N2O3/c1-16-9-11-4-2-3-5-14(11)20-15-7-6-13(17(18)19)8-12(15)10-16/h2-8H,9-10H2,1H3
InChIKeyGPFLBSRMVFMMKP-UHFFFAOYSA-N
MW270.29 g/mol
LogP3.33
Rot. Bonds1

About 11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine

11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine (PubChem CID 11011050) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine.

Molecular Properties

Compound Name11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine
PubChem CID11011050
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine
SMILESCN1Cc2ccccc2Oc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C15H14N2O3/c1-16-9-11-4-2-3-5-14(11)20-15-7-6-13(17(18)19)8-12(15)10-16/h2-8H,9-10H2,1H3
InChIKeyGPFLBSRMVFMMKP-UHFFFAOYSA-N
XLogP3.33
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

11-benzyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 15439842
2-nitro-11-prop-2-enyl-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 15439841
2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole
CID 121375479
4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one
CID 175121181
7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one
CID 712158
3,6-dinitro-9H-xanthene
CID 23462424
4-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene
CID 5304501
4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 67263833
4-bromo-2-methyl-7-nitro-9H-xanthene
CID 121395130
5a,6,10b-trimethyl-2-nitro-11H-chromeno[2,3-b]indole
CID 139243709
11,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;11,25-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 161384789
16-methyl-5-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene
CID 16762022

Frequently Asked Questions

What is the IUPAC name of 11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine?
The IUPAC name of 11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine (CID 11011050) is 11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine.
What is the SMILES notation for 11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine?
The canonical SMILES for 11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine is CN1Cc2ccccc2Oc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of 11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine?
The InChIKey is GPFLBSRMVFMMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-16-9-11-4-2-3-5-14(11)20-15-7-6-13(17(18)19)8-12(15)10-16/h2-8H,9-10H2,1H3.
What are the key properties of 11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine?
11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine has a molecular weight of 270.29 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine is sourced from PubChem (CID 11011050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).